2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide

C22H25ClN2O4S — CID 2899804

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-29-21-10-9-17(13-19(21)23)25(30(27,28)18-5-3-2-4-6-18)14-22(26)24-20-12-15-7-8-16(20)11-15/h2-6,9-10,13,15-16,20H,7-8,11-12,14H2,1H3,(H,24,26)
InChIKeyCBSNBPLOBXMTNW-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.85
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 2899804) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID2899804
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-29-21-10-9-17(13-19(21)23)25(30(27,28)18-5-3-2-4-6-18)14-22(26)24-20-12-15-7-8-16(20)11-15/h2-6,9-10,13,15-16,20H,7-8,11-12,14H2,1H3,(H,24,26)
InChIKeyCBSNBPLOBXMTNW-UHFFFAOYSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98167306
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98230633
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 2947243
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832637
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 2929593
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 23229792
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 3142639
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2978659
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1076718

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide (CID 2899804) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide is COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is CBSNBPLOBXMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-29-21-10-9-17(13-19(21)23)25(30(27,28)18-5-3-2-4-6-18)14-22(26)24-20-12-15-7-8-16(20)11-15/h2-6,9-10,13,15-16,20H,7-8,11-12,14H2,1H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 448.97 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 2899804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).